BioLiP

PDB

BioLiP

PDB CCD ID:

6W7

Number of entries in BioLiP:

Chemical formula:

C10 H14 N5 O5 P

InChI:

InChI=1S/C10H14N5O5P/c16-10-8-9(12-3-13-10)15(4-14-8)6-1-11-2-7(6)20-5-21(17,18)19/h3-4,6-7,11H,1-2,5H2,(H,12,13,16)(H2,17,18,19)/t6-,7+/m1/s1

InChIKey:

YFBRPISOXMPUHB-RQJHMYQMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1nc2c(n1C3CNCC3OCP(=O)(O)O)N=CNC2=O
OpenEye OEToolkits 2.0.5	c1nc2c(n1[C@@H]3CNC[C@@H]3OCP(=O)(O)O)N=CNC2=O
CACTVS 3.385	O[P](O)(=O)CO[CH]1CNC[CH]1n2cnc3C(=O)NC=Nc23
CACTVS 3.385	O[P](O)(=O)CO[C@H]1CNC[C@H]1n2cnc3C(=O)NC=Nc23

Name:

[(3~{S},4~{R})-4-(6-oxidanylidene-1~{H}-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid;
[3S,4R]-(4-(Hypoxanthin-9-yl)pyrrolidin-3-yl)-oxymethanephosphonic acid

ChEMBL:

CHEMBL4294529

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).